Search results
- 1.0445373 - ÚOCHB 2016 RIV US eng J - Journal Article
Kessler, Jiří - Dračínský, Martin - Bouř, Petr
Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study.
Journal of Physical Chemistry A. Roč. 119, č. 21 (2015), s. 5260-5268. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA MŠMT(CZ) LH11033
Grant - others:GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144; GA AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : X-ray crystallography * NMR spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.883, year: 2015
Permanent Link: http://hdl.handle.net/11104/0247682 - 2.0436889 - ÚOCHB 2015 RIV GB eng J - Journal Article
Parchaňský, Václav - Kapitán, J. - Bouř, Petr
Inspecting chiral molecules by Raman optical activity spectroscopy.
RSC Advances. Roč. 4, č. 100 (2014), s. 57125-57136. E-ISSN 2046-2069
R&D Projects: GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : spectral simulations * Raman optical activity * vibrational optical activity * vibrational circular dichroism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.840, year: 2014
Permanent Link: http://hdl.handle.net/11104/0240858 - 3.0435032 - ÚOCHB 2015 RIV US eng J - Journal Article
Andrushchenko, Valery - Padula, Daniele - Zhivotova, E. - Yamamoto, S. - Bouř, Petr
Magnetic Circular Dichroism of Porphyrin Lanthanide M3+ Complexes.
Chirality. Roč. 26, č. 10 (2014), s. 655-662. ISSN 0899-0042. E-ISSN 1520-636X
R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : magnetic circular dichroism * lanthanides * porphyrin complexes * density functional theory * sum over state computations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.886, year: 2014
Permanent Link: http://hdl.handle.net/11104/0239042 - 4.0434058 - ÚOCHB 2015 RIV DE eng J - Journal Article
Šebestík, Jaroslav - Bouř, Petr
Observation of Paramagnetic Raman Optical Activity of Nitrogen Dioxide.
Angewandte Chemie - International Edition. Roč. 53, č. 35 (2014), s. 9236-9239. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR GAP208/11/0105; GA ČR(CZ) GA14-00431S; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200550902
Institutional support: RVO:61388963
Keywords : angular momentum theory * nitrogen dioxide * paramagnetic gases * Raman optical activity * spectral simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 11.261, year: 2014
Permanent Link: http://hdl.handle.net/11104/0238386 - 5.0433378 - ÚOCHB 2015 RIV GB eng J - Journal Article
Štěpánek, Petr - Bouř, Petr
Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions.
Physical Chemistry Chemical Physics. Roč. 16, č. 38 (2014), s. 20639-20649. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200550902; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : magnetic circular dichroism * density functional theory * Raman optical activity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0237712 - 6.0431486 - ÚOCHB 2015 RIV US eng J - Journal Article
Kessler, Jiří - Bouř, Petr
Molecular Dynamics with Helical Periodic Boundary Conditions.
Journal of Computational Chemistry. Roč. 35, č. 21 (2014), s. 1552-1559. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:GA AV ČR(CZ) M200551205; GA MŠk(CZ) LM2010005
Institutional support: RVO:61388963
Keywords : periodic boundary conditions * helical symmetry * molecular dynamics * protein structure * amyloid fibrils
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.589, year: 2014
Permanent Link: http://hdl.handle.net/11104/0236123 - 7.0429956 - ÚOCHB 2015 RIV US eng J - Journal Article
Kessler, Jiří - Kiederling, T. A. - Bouř, Petr
Arrangement of Fibril Side Chains Studied by Molecular Dynamics and Simulated Infrared and Vibrational Circular Dichroism Spectra.
Journal of Physical Chemistry B. Roč. 118, č. 24 (2014), s. 6937-6945. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:MŠMT(CZ) LM2010005; AV ČR(CZ) M200550902; MŠMT(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : insulin amyloid superstructures * DFT * VCD * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.302, year: 2014
Permanent Link: http://hdl.handle.net/11104/0234975 - 8.0421845 - ÚOCHB 2014 RIV US eng J - Journal Article
Kupka, T. - Stachów, M. - Chelmecka, E. - Pasterny, K. - Stobinska, M. - Stobinski, L. - Kaminský, Jakub
Efficient Modeling of NMR Parameters in Carbon Nanosystems.
Journal of Chemical Theory and Computation. Roč. 9, č. 9 (2013), s. 4275-4286. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : 13C NMR * zigzag SWCNT * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228092 - 9.0397507 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kupka, T. - Nieradka, M. - Kaminský, Jakub - Stobinski, L.
Modeling Ne-21 NMR parameters for carbon nanosystems.
Magnetic Resonance in Chemistry. Roč. 51, č. 10 (2013), s. 676-681. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : Ne-21 NMR * GIAO NMR * molecular modeling * carbon nanostructures
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.559, year: 2013
Permanent Link: http://hdl.handle.net/11104/0225130 - 10.0396232 - ÚOCHB 2014 RIV US eng J - Journal Article
Yamamoto, S. - Bouř, Petr
Transition polarizability model of induced resonance Raman optical activity.
Journal of Computational Chemistry. Roč. 34, č. 25 (2013), s. 2152-2158. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA MŠMT(CZ) LH11033
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : induced resonance Raman optical activity * europium complexes * density functional computations * light scattering
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.601, year: 2013
Permanent Link: http://hdl.handle.net/11104/0224082